Electronic Transport of the Adsorbed Trigonal Graphene Flake： A First Principles Calculation

In recent years, electronic transport through molecular devices has attracted much attention due to the progress in experimental techniques for ma- nipulating individual molecules and the availabil- ity of the first-principles method to describe the elec- trical properties of devices. Graphene, a two- dimensional （2D） network of sp2 hybridized carbon atoms, has stimulated great research interest due to its unique electronic transport properties and its pro- found potential for future device applications. Chemical doping with foreign atoms is generally cho- sen to modify the electronic transport properties of carbon materials. The possibility of functionalizing graphene with radicals such as O, F, and H atoms has been experimentally demonstrated. One- dimensional GNRs and zero-dimensional graphene quantum dots （GQDs）, including triangular, rectangular and hexagonal shapes, which can be ob- tained through the geometry cutting method, pro- vide the possibility to explore low-dimensional trans- port properties for carbon-based nanoelectronics. The trigonal graphene flake （TGF）, a kind of representa- tive zero-dimensional GQD, is prominent in electronic and magnetic properties due to its n-fold degenerated half-filled zero-energy states. This novel property was revealed by both experimental and theoretical studies.